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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C4H6O (Furan, 2,3-dihydro-)

Other names
2,3-Dihydrofuran; 4,5-Dihydrofuran; Furan, 2,3-dihydro-;
INChI
InChI=1/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   201  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  178 
Entropy (298.15K) entropy x167x
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity x167x
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  185 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  185 
Zero-point energies x186x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  158 
Quadrupole quadrupole  97 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   4  
Conformations   1